SID124949357

ID: ALA3856077

PubChem CID: 42376447

Max Phase: Preclinical

Molecular Formula: C24H31N5O4S

Molecular Weight: 485.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3CCOc4ccccc4C3)c2n1C

Standard InChI:  InChI=1S/C24H31N5O4S/c1-16(2)12-22-25-20-14-18(26-34(31,32)27(3)4)13-19(23(20)28(22)5)24(30)29-10-11-33-21-9-7-6-8-17(21)15-29/h6-9,13-14,16,26H,10-12,15H2,1-5H3

Standard InChI Key:  DTMZWNOHNZSJDC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.3028    3.4791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0752    2.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -2.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    4.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    4.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7831    5.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7778    6.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6117    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    2.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    2.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5965    4.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844    3.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3571    5.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2771    6.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7238    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936    3.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1330    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0057    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1221    8.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2229    5.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1343   -1.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1140   -2.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4712    9.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7732   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5967   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5562   -4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0388   -3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0186   -4.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3162   10.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754    9.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0
  1  5  2  0
  1  9  1  0
  1 10  1  0
  2 15  2  0
  3 24  1  0
  3 26  1  0
  6 11  1  0
  6 14  1  0
  6 20  1  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
  8 21  1  0
  8 23  1  0
  9 16  1  0
 10 31  1  0
 10 32  1  0
 11 12  2  0
 11 13  1  0
 12 15  1  0
 12 17  1  0
 13 18  2  0
 14 19  1  0
 16 17  2  0
 16 18  1  0
 19 25  1  0
 21 22  1  0
 22 24  2  0
 22 27  1  0
 23 26  1  0
 24 28  1  0
 25 33  1  0
 25 34  1  0
 27 29  2  0
 28 30  2  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3856077

   4-[6-(dimethylsulfamoylamino)-3-methyl-2-(2-methylpropyl)benzimidazole-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 485.61

Molecular Weight (Monoisotopic): 485.2097

AlogP: 3.02

#Rotatable Bonds: 6

Polar Surface Area: 96.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.44

CX Basic pKa: 5.54

CX LogP: 2.10

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: -1.70

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays